4-{5-hydroxy-8,8-dimethyl-4-oxo-4H,8H-pyrano[3,2-g]chromen-3-yl}phenyl acetate

• ChemBase ID: 304641
• Molecular Formular: C22H18O6
• Molecular Mass: 378.37472
• Monoisotopic Mass: 378.1103383
• SMILES: c12c(c(c3c(c1)occ(c3=O)c1ccc(cc1)OC(=O)C)O)C=CC(O2)(C)C
• Canonical SMILES: CC(=O)Oc1ccc(cc1)c1coc2c(c1=O)c(O)c1c(c2)OC(C=C1)(C)C
• InChI: InChI=1S/C22H18O6/c1-12(23)27-14-6-4-13(5-7-14)16-11-26-18-10-17-15(8-9-22(2,3)28-17)20(24)19(18)21(16)25/h4-11,24H,1-3H3
• InChIKey: UGAJYYNANGVRBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{5-hydroxy-8,8-dimethyl-4-oxo-4H,8H-pyrano[3,2-g]chromen-3-yl}phenyl acetate
• IUPAC Traditional name: 4-{5-hydroxy-8,8-dimethyl-4-oxopyrano[3,2-g]chromen-3-yl}phenyl acetate
• Synonyms: NPD; Alpinumisoflavone acetate

Database IDs

• CAS Number: 86989-18-6

CALCULATED PROPERTIES

• Acid pKa: 7.238314
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.1840906
• LogD (pH = 7.4): 3.8076816
• Log P: 4.1918874
• Molar Refractivity: 103.2469 cm^3
• Polarizability: 39.30112 Å^3
• Polar Surface Area: 82.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder